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Ушбу ишга иқтибос қилган ишлар

12 та иш

Иш: Comparison of simple potential functions for simulating liquid water

  1. Rational design of ion force fields based on thermodynamic solvation properties

    Dominik Horinek, Shavkat Mamatkulov, Roland R. Netz

    МақолаSpectroscopy and Quantum Chemical StudiesThe Journal of Chemical Physics20097 иқтибос
    ABI

  2. Bias-force guided simulations combined with experimental validations towards GPR17 modulators identification

    Sana Kari, Akshaya Murugesan, Ramesh Thiyagarajan +5

    МақолаReceptor Mechanisms and SignalingBiomedicine & Pharmacotherapy20233 иқтибос
    ABI

  3. MD Simulations of the P53 oncoprotein structure: the effect of the Arg273→His mutation on the DNA binding domain

    Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka

    МақолаCancer-related Molecular PathwaysAdvances in Bioscience and Biotechnology20110 иқтибос
    ABI

  4. Molecular dynamics simulations of a DNA photolyase protein: High-mobility and conformational changes of the FAD molecule at low temperatures

    Kholmirzo Kholmurodov, Ermuhammad Dushanov, Kenji Yasuoka

    МақолаLight effects on plantsAdvances in Bioscience and Biotechnology20120 иқтибос
    ABI

  5. MD studies on conformational behavior of a DNA photolyase enzyme

    Ermuhammad Dushanov, Kholmirzo Kholmurodov, Kenji Yasuoka +1

    МақолаLight effects on plantsPhysics of Particles and Nuclei Letters20130 иқтибос
    ABI

  6. Reconstructing Reactivity in DynamicHost-Guest Systems at Atomistic Resolution:Amide Hydrolysis Under Confinement in theCavity of a Coordination Cage

    Massimo Delle Piane, Luca Pesce, Matteo Cioni +1

    ПрепринтSupramolecular Chemistry and ComplexesChemRxiv20220 иқтибос
    ABI

  7. Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

    Monika Michaelis, Lorenzo Cupellini, Carl Mensch +3

    ПрепринтMolecular spectroscopy and chiralityChemRxiv20220 иқтибос
    ABI

  8. Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus

    Yasir Ali, Azmat Ali Khan, Amer M. Alanazi +4

    МақолаPoxvirus research and outbreaksMolecular Diversity20240 иқтибос
    ABI

  9. Unveiling the Borohydride Ion through Force-Field Development

    Shavkat Mamatkulov, Jakub Polák, Jamoliddin Razzokov +5

    МақолаHydrogen Storage and MaterialsJournal of Chemical Theory and Computation20240 иқтибос
    ABI

  10. Atranorin is a novel potential candidate drug for treating myelodysplastic syndrome

    Konstantin N. Semenov, I. А. Prokopiev, Natalia V. Petukhova +12

    МақолаSynthesis and Characterization of Heterocyclic CompoundsJournal of Molecular Liquids20240 иқтибос
    ABI

  11. Potential functional changes in native lysozyme induced by carbon nanotubes studied by molecular dynamics simulations

    S. Mehdi Vaez Allaei, Mehriar Amininasab, Hrachya Ishkhanyan +1

    МақолаEnzyme Structure and FunctionScientific Reports20250 иқтибос
    ABI

  12. Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

    Stève–Jonathan Koyambo-Konzapa, Berthelot Saïd Duvalier Ramlina Vamhindi, Bekzod Khudaykulov +5

    МақолаFree Radicals and AntioxidantsPLoS ONE20250 иқтибос
    ABI